A Bio2BEL package for converting BMKS-react to BEL
Database on the RAtes of CHEmical and THErmonuclear Reactions
Deep learning applied to chemical reaction prediction.
A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction
A balanced distribution of domain expertise (Chemical dependence and stoichiometry) and machine learning algorithms to derive the most accurate estimate of water quality over given time. Emphasis on algorithms that have been tweaked to bring about good results. Proof-driven and tested concept.
Simple coupled level set with volume of fraction (sCLSVOF) solver integrated with transport of species
Molecular Dynamics simulation coupled with chemical reactions
3d engine implementation in DNA code!
Two phase gas-liquid mass transfer and reaction. Gas travels in plug flow and liquid phase is ideally mixed.
Gillespie Algorithm - Stochastic Simulation of Chemical Reactions
This repository is used to determine the settling time of a given biochemical reaction network using the approach described in the manuscript "An Automated Model Reduction Method for Biochemical Reaction Networks" published in "Symmetry".
This project can calculate limiting and excess reactants, and theoretical outputs, given a balanced chemical equation.
Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
An application that provides information about the chemical elements, and allows conversion between mole and mass fractions for a user defined chemical mixture of up to four components.
ALPHA linkml rendering of rhea
Reaction Pathway Database
This repo contains the code for the paper "Data-driven discovery of multiscale chemical reactions governed by the law of mass action"
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
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